methyl 11-[2-[(2-methyl-3H-thiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate

C24H25NO4S2 — CID 67835352

IUPACmethyl 11-[2-[(2-methyl-3H-thiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(SCCNC(=O)C1(C)CC=CS1)c1ccccc1CO2
InChIInChI=1S/C24H25NO4S2/c1-24(10-5-12-31-24)23(27)25-11-13-30-21-18-7-4-3-6-17(18)15-29-20-9-8-16(14-19(20)21)22(26)28-2/h3-9,12,14,21H,10-11,13,15H2,1-2H3,(H,25,27)
InChIKeyCDSGQGJMEVMMJW-UHFFFAOYSA-N
MW455.60 g/mol
LogP4.71
Rot. Bonds6

About methyl 11-[2-[(2-methyl-3H-thiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate

methyl 11-[2-[(2-methyl-3H-thiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate (PubChem CID 67835352) has the molecular formula C24H25NO4S2 and a molecular weight of 455.60 g/mol. Its IUPAC name is methyl 11-[2-[(2-methyl-3H-thiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 11-[2-[(2-methyl-3H-thiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
PubChem CID67835352
Molecular FormulaC24H25NO4S2
Molecular Weight455.60 g/mol
Exact Mass455.12
IUPAC Namemethyl 11-[2-[(2-methyl-3H-thiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(SCCNC(=O)C1(C)CC=CS1)c1ccccc1CO2
InChIInChI=1S/C24H25NO4S2/c1-24(10-5-12-31-24)23(27)25-11-13-30-21-18-7-4-3-6-17(18)15-29-20-9-8-16(14-19(20)21)22(26)28-2/h3-9,12,14,21H,10-11,13,15H2,1-2H3,(H,25,27)
InChIKeyCDSGQGJMEVMMJW-UHFFFAOYSA-N
XLogP4.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 11-[2-[(2-methyl-3H-thiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
The IUPAC name of methyl 11-[2-[(2-methyl-3H-thiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate (CID 67835352) is methyl 11-[2-[(2-methyl-3H-thiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate.
What is the SMILES notation for methyl 11-[2-[(2-methyl-3H-thiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
The canonical SMILES for methyl 11-[2-[(2-methyl-3H-thiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate is COC(=O)c1ccc2c(c1)C(SCCNC(=O)C1(C)CC=CS1)c1ccccc1CO2.
What is the InChIKey of methyl 11-[2-[(2-methyl-3H-thiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
The InChIKey is CDSGQGJMEVMMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S2/c1-24(10-5-12-31-24)23(27)25-11-13-30-21-18-7-4-3-6-17(18)15-29-20-9-8-16(14-19(20)21)22(26)28-2/h3-9,12,14,21H,10-11,13,15H2,1-2H3,(H,25,27).
What are the key properties of methyl 11-[2-[(2-methyl-3H-thiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
methyl 11-[2-[(2-methyl-3H-thiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate has a molecular weight of 455.60 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-[2-[(2-methyl-3H-thiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate is sourced from PubChem (CID 67835352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).